2-amino-6-butanoyl-4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 378281
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c3n[nH]c(c3)C(C)(C)C)c(c(nc1CCN(C2)C(=O)CCC)N)C#N
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1n[nH]c(c1)C(C)(C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C20H26N6O/c1-5-6-17(27)26-8-7-14-13(11-26)18(12(10-21)19(22)23-14)15-9-16(25-24-15)20(2,3)4/h9H,5-8,11H2,1-4H3,(H2,22,23)(H,24,25)
• InChIKey: QKJHBCRVFWDUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-butanoyl-4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-butanoyl-4-(5-tert-butyl-1H-pyrazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-tert-butyl-1H-pyrazol-3-yl)-6-butyryl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.280903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5624428
• LogD (pH = 7.4): 2.5626235
• Log P: 2.562626
• 摩尔折射率: 106.4052 cm^3
• 极化性: 40.81784 Å^3
• 极化表面积: 111.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.89
• 极化表面积: 111.69 Å^2
• 可自由旋转的化学键: 4